3-acetyl-4-benzylchromen-2-one

C18H14O3 — CID 100994271

IUPAC3-acetyl-4-benzylchromen-2-one
SMILESCC(=O)c1c(Cc2ccccc2)c2ccccc2oc1=O
InChIInChI=1S/C18H14O3/c1-12(19)17-15(11-13-7-3-2-4-8-13)14-9-5-6-10-16(14)21-18(17)20/h2-10H,11H2,1H3
InChIKeyONMDJNXAYGOOTP-UHFFFAOYSA-N
MW278.31 g/mol
LogP3.59
Rot. Bonds3

About 3-acetyl-4-benzylchromen-2-one

3-acetyl-4-benzylchromen-2-one (PubChem CID 100994271) has the molecular formula C18H14O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is 3-acetyl-4-benzylchromen-2-one.

Molecular Properties

Compound Name3-acetyl-4-benzylchromen-2-one
PubChem CID100994271
Molecular FormulaC18H14O3
Molecular Weight278.31 g/mol
Exact Mass278.09
IUPAC Name3-acetyl-4-benzylchromen-2-one
SMILESCC(=O)c1c(Cc2ccccc2)c2ccccc2oc1=O
InChIInChI=1S/C18H14O3/c1-12(19)17-15(11-13-7-3-2-4-8-13)14-9-5-6-10-16(14)21-18(17)20/h2-10H,11H2,1H3
InChIKeyONMDJNXAYGOOTP-UHFFFAOYSA-N
XLogP3.59
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

CID 172712410
CID 172712410
acetic acid;3-benzyl-4-hydroxychromen-2-one;methane
CID 160553428
1-(2-benzyl-1-benzofuran-3-yl)ethanone
CID 13024727
3-benzyl-4-hydroxychromen-2-one;ethane
CID 91487265
2-oxo-4-(2-phenylethyl)chromene-3-carboxylic acid
CID 101228939
3-acetyl-4-phenylchromen-2-one
CID 56965161
1-(2-acetyl-1-benzofuran-3-yl)ethanone
CID 11637030
4-hydroxy-3-[(E)-C-methyl-N-phenylmethoxycarbonimidoyl]chromen-2-one
CID 162651588
4-hydroxy-3-[(4-methylphenyl)methyl]chromen-2-one
CID 76852674
(3-benzyl-2-oxochromen-4-yl) 2-methoxybenzoate
CID 3988486
3-benzoyl-4-hydroxychromen-2-one
CID 135407308
4-hydroxy-3-[[3-[(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]methyl]chromen-2-one
CID 54706563

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-4-benzylchromen-2-one?
The IUPAC name of 3-acetyl-4-benzylchromen-2-one (CID 100994271) is 3-acetyl-4-benzylchromen-2-one.
What is the SMILES notation for 3-acetyl-4-benzylchromen-2-one?
The canonical SMILES for 3-acetyl-4-benzylchromen-2-one is CC(=O)c1c(Cc2ccccc2)c2ccccc2oc1=O.
What is the InChIKey of 3-acetyl-4-benzylchromen-2-one?
The InChIKey is ONMDJNXAYGOOTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O3/c1-12(19)17-15(11-13-7-3-2-4-8-13)14-9-5-6-10-16(14)21-18(17)20/h2-10H,11H2,1H3.
What are the key properties of 3-acetyl-4-benzylchromen-2-one?
3-acetyl-4-benzylchromen-2-one has a molecular weight of 278.31 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-4-benzylchromen-2-one is sourced from PubChem (CID 100994271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).